[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C34H36Cl2FN5O3 — CID 164738960

IUPAC[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(/C(F)=C/c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2)C[C@H](C)N1
InChIInChI=1S/C34H36Cl2FN5O3/c1-20-18-41(19-21(2)39-20)34(43)24-9-7-23(8-10-24)29(37)15-30-26-14-25(45-22(3)33-27(35)16-38-17-28(33)36)11-12-31(26)42(40-30)32-6-4-5-13-44-32/h7-12,14-17,20-22,32,39H,4-6,13,18-19H2,1-3H3/b29-15-/t20-,21+,22-,32?/m1/s1
InChIKeyGHPBJGBYFVKNBJ-UCVULTDNSA-N
MW652.60 g/mol
LogP7.87
Rot. Bonds7

About [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 164738960) has the molecular formula C34H36Cl2FN5O3 and a molecular weight of 652.60 g/mol. Its IUPAC name is [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID164738960
Molecular FormulaC34H36Cl2FN5O3
Molecular Weight652.60 g/mol
Exact Mass651.22
IUPAC Name[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(/C(F)=C/c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2)C[C@H](C)N1
InChIInChI=1S/C34H36Cl2FN5O3/c1-20-18-41(19-21(2)39-20)34(43)24-9-7-23(8-10-24)29(37)15-30-26-14-25(45-22(3)33-27(35)16-38-17-28(33)36)11-12-31(26)42(40-30)32-6-4-5-13-44-32/h7-12,14-17,20-22,32,39H,4-6,13,18-19H2,1-3H3/b29-15-/t20-,21+,22-,32?/m1/s1
InChIKeyGHPBJGBYFVKNBJ-UCVULTDNSA-N
XLogP7.87
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 164738960) is [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(/C(F)=C/c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2)C[C@H](C)N1.
What is the InChIKey of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is GHPBJGBYFVKNBJ-UCVULTDNSA-N. The full InChI is InChI=1S/C34H36Cl2FN5O3/c1-20-18-41(19-21(2)39-20)34(43)24-9-7-23(8-10-24)29(37)15-30-26-14-25(45-22(3)33-27(35)16-38-17-28(33)36)11-12-31(26)42(40-30)32-6-4-5-13-44-32/h7-12,14-17,20-22,32,39H,4-6,13,18-19H2,1-3H3/b29-15-/t20-,21+,22-,32?/m1/s1.
What are the key properties of [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 652.60 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 164738960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).